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ASINEX-ZINC02081252

 MMsINC code: MMs00263540
Type: Neutral
Formula: C20H20N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCC=C)N(Cc1ccccc1)C2=O
InChI:   InChI=1/C20H20N2OS2/c1-2-12-24-20-21-18-17(15-10-6-7-11-16(15)25-18)19(23)22(20)13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -6.45125  SlogP: 5.45594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741622  Sterimol/B1: 2.097  Sterimol/B2: 3.63092  Sterimol/B3: 3.72486
  Sterimol/B4: 10.9729  Sterimol/L: 15.6205 
 
 Surface and Volume Properties
  Accessible surface: 610.008  Positive charged surface: 376.483  Negative charged surface: 233.525  Volume: 346.625
  Hydrophobic surface: 506.235  Hydrophilic surface: 103.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.